4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol

C21H25FN4O2 — CID 177370307

IUPAC4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol
SMILESCN1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc(O)cc3)c3c2[C@H]2CC[C@@H](C3)O2)C1
InChIInChI=1S/C21H25FN4O2/c1-26-10-13(22)8-14(11-26)23-21-19-17(9-16-6-7-18(19)28-16)20(24-25-21)12-2-4-15(27)5-3-12/h2-5,13-14,16,18,27H,6-11H2,1H3,(H,23,25)/t13-,14-,16+,18-/m1/s1
InChIKeyDVJJRQJHOFYIFL-AHEZYBDSSA-N
MW384.46 g/mol
LogP3.08
Rot. Bonds3

About 4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol

4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol (PubChem CID 177370307) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol.

Molecular Properties

Compound Name4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol
PubChem CID177370307
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol
SMILESCN1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc(O)cc3)c3c2[C@H]2CC[C@@H](C3)O2)C1
InChIInChI=1S/C21H25FN4O2/c1-26-10-13(22)8-14(11-26)23-21-19-17(9-16-6-7-18(19)28-16)20(24-25-21)12-2-4-15(27)5-3-12/h2-5,13-14,16,18,27H,6-11H2,1H3,(H,23,25)/t13-,14-,16+,18-/m1/s1
InChIKeyDVJJRQJHOFYIFL-AHEZYBDSSA-N
XLogP3.08
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol with MolForge

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Launch Full Analysis

Related Compounds

Moxiraprine
CID 71258
Phenol, 4-(5-methyl-6-((2-(4-morpholinyl)ethyl)amino)-3-pyridazinyl)-, dihydrobromide
CID 135754933
2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137822
3,5-difluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
CID 166151408
2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 166487566
5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
CID 166487604
2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 166487630
2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166487636
5-(difluoromethoxy)-2-[4-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
CID 166487645
2-[1-[[(1R,2R)-2-aminocyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166487646
tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166487654
2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
CID 166487660

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol?
The IUPAC name of 4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol (CID 177370307) is 4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol.
What is the SMILES notation for 4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol?
The canonical SMILES for 4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol is CN1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc(O)cc3)c3c2[C@H]2CC[C@@H](C3)O2)C1.
What is the InChIKey of 4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol?
The InChIKey is DVJJRQJHOFYIFL-AHEZYBDSSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-26-10-13(22)8-14(11-26)23-21-19-17(9-16-6-7-18(19)28-16)20(24-25-21)12-2-4-15(27)5-3-12/h2-5,13-14,16,18,27H,6-11H2,1H3,(H,23,25)/t13-,14-,16+,18-/m1/s1.
What are the key properties of 4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol?
4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol has a molecular weight of 384.46 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol is sourced from PubChem (CID 177370307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).